6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione

C14H6F3NO2S — CID 80746944

IUPAC6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ccc(F)cc3F)c(F)cc2C1=O
InChIInChI=1S/C14H6F3NO2S/c15-6-1-2-11(8(16)3-6)21-12-5-10-7(4-9(12)17)13(19)14(20)18-10/h1-5H,(H,18,19,20)
InChIKeyPPFUXXVIZBENPS-UHFFFAOYSA-N
MW309.27 g/mol
LogP3.39
Rot. Bonds2

About 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione

6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione (PubChem CID 80746944) has the molecular formula C14H6F3NO2S and a molecular weight of 309.27 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione
PubChem CID80746944
Molecular FormulaC14H6F3NO2S
Molecular Weight309.27 g/mol
Exact Mass309.01
IUPAC Name6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ccc(F)cc3F)c(F)cc2C1=O
InChIInChI=1S/C14H6F3NO2S/c15-6-1-2-11(8(16)3-6)21-12-5-10-7(4-9(12)17)13(19)14(20)18-10/h1-5H,(H,18,19,20)
InChIKeyPPFUXXVIZBENPS-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-Fluoroisatin
CID 236566
6-Fluoroisatin
CID 373905
4-Fluoro-1H-indole-2,3-dione
CID 15083343
6-(methylsulfanyl)-2,3-dihydro-1H-indole-2,3-dione
CID 10465195
6-(ethylsulfanyl)-2,3-dihydro-1H-indole-2,3-dione
CID 21481233
N-(1,3-dioxoisoindol-4-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7254892
1-(Phenylsulfanyl)-1H-indole-2,3-dione
CID 13096809
N-(2,4-difluorophenyl)-5-[(5-iodo-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxamide
CID 44398458
1-(4-Methylphenyl)sulfanylindole-2,3-dione
CID 71520975
2-[(2,3-dioxo-2,3-dihydro-1H-indol-6-yl)sulfanyl]acetic acid
CID 45791425
(2,3-dioxo-1H-indol-5-yl) thiocyanate
CID 86048657
5-Fluoro-7-(4-fluorobenzoyl)-3-methylthioindolin-2-one
CID 13394285

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione (CID 80746944) is 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione is O=C1Nc2cc(Sc3ccc(F)cc3F)c(F)cc2C1=O.
What is the InChIKey of 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
The InChIKey is PPFUXXVIZBENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3NO2S/c15-6-1-2-11(8(16)3-6)21-12-5-10-7(4-9(12)17)13(19)14(20)18-10/h1-5H,(H,18,19,20).
What are the key properties of 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione?
6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione has a molecular weight of 309.27 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80746944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).